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PUBCHEM-ZINC01532806

MMsINC code: MMs02813729

Type: Neutral
Formula: C₅H₁₂N₂O

SMILES:

O=C(N)CCCCN

InChI:

InChI=1/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.27655 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 116.164 g/mol	logS: 0.15408	SlogP: -0.3993	Reactive groups: 0

Topological Properties
Globularity: 0.0499604	Sterimol/B1: 2.42908	Sterimol/B2: 2.53658	Sterimol/B3: 2.92247
Sterimol/B4: 3.08019	Sterimol/L: 11.6456

Surface and Volume Properties
Accessible surface: 314.625	Positive charged surface: 250.578	Negative charged surface: 64.0469	Volume: 123.625
Hydrophobic surface: 141.002	Hydrophilic surface: 173.623

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02813730
PUBCHEM-ZINC01532806